Ligand profile

CHEMBL1489143

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01311 — Methylmalonate semialdehyde dehydrogenase acylating

Via homolog UniProt P00352 Formula C₁₆H₁₉N₃O₂S
pchembl 8.10 ~7.9 nM
Mol. weight 317.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1489143
UniProt (similar protein)
P00352
pchembl
8.100 (~7.9 nM)
Target protein
KP13_01311

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 317.41 Da
LogP (Crippen) 2.58
H-bond donors 1
H-bond acceptors 4
TPSA 76.29 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.31
Formula C₁₆H₁₉N₃O₂S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 76.3
  • −1 ≤ LogP ≤ 5 2.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 317.4
  • LogP ≤ 5 2.58
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 76.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1
InChI 
InChI=1S/C16H19N3O2S/c17-14-6-8-15(9-7-14)22(20,21)19-11-2-1-5-16(19)13-4-3-10-18-12-13/h3-4,6-10,12,16H,1-2,5,11,17H2
InChIKey 
TYAINMIHJGKNSO-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Activity
Not Active
Binding sites
PF00171

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01311.

PDB 11

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)